Structure and Stability of (CeO2)n0,±1 (n=1-3) Clusters towards the Adsorption and Co-adsorption of CO and H2O from DFT Study

Structure and Stability of (CeO2)n0,±1 (n=1-3) Clusters towards the Adsorption and Co-adsorption of CO and H2O from DFT Study

Stability of (CeO2)n0,±1(n=1-3) clusters and adsorption of CO and H2O as well as co-adsorption of CO/H2O species on the same clusters are studied using M06L/def2TZVPP level of theory. We have considered this study as this fundamental investigation may be a stepping stone for future investigation of...

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Bibliographic Details
Main Authors: Partha Pratim Churi, Nishant Biswakarma, Dikshita Dowerah, Shilpa Neog, Plaban Jyoti Sarma, Nand Kishor Gour, Ramesh Chandra Deka
Format: Article
Language:English
Published: Elsevier 2023-06-01
Series:Chemical Physics Impact
Subjects:
Adsorption
Ceria
Fukui function
M06L
WGSR
Online Access:http://www.sciencedirect.com/science/article/pii/S2667022422000639

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http://www.sciencedirect.com/science/article/pii/S2667022422000639

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